2021
DOI: 10.1002/slct.202100863
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Determinants of Adenosine A2A Receptors‐Perfluoroalkyl Sulfonates Complex: Multi‐Spectroscopic and Molecular Dynamics Simulation Study

Abstract: In this study, we determined the binding characteristics of perfluoroalkyl sulfonates (PFSAs) to the adenosine A2A receptor (A2AR) using various spectroscopic methods and computer simulation technologies. UV‐absorption, fluorescence spectra, and three‐dimensional fluorescence spectra results revealed the changes in the micro‐environment of the secondary structure of A2AR. By comparing the fluorescence spectroscopy of A2AR in the absence and presence of PFSAs, we found that PFSAs induced the static fluorescence… Show more

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Cited by 1 publication
(2 citation statements)
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“…The RMSF graph contains peaks representing the protein‘s fluctuation portion during the simulation [43] . The N‐ and C‐terminals show more changes than any other portion of the protein, while alpha helices and beta strands show less fluctuation as they are more rigid.…”
Section: Resultsmentioning
confidence: 99%
See 1 more Smart Citation
“…The RMSF graph contains peaks representing the protein‘s fluctuation portion during the simulation [43] . The N‐ and C‐terminals show more changes than any other portion of the protein, while alpha helices and beta strands show less fluctuation as they are more rigid.…”
Section: Resultsmentioning
confidence: 99%
“…The RMSF graph contains peaks representing the protein's fluctuation portion during the simulation. [43] The N-and Cterminals show more changes than any other portion of the protein, while alpha helices and beta strands show less fluctuation as they are more rigid. As shown in Figure 7, the fluctuation was on the order of 3 Å, the structure was stable comparatively, and there was not much fluctuation where the ligand made contact with the protein.…”
Section: Molecular Dynamics Simulationmentioning
confidence: 98%